CID 165655595

2803855-64-1

Structural Information

Molecular Formula

C₁₁H₁₁F₂NO₂

SMILES

COC(=O)C1CC2=C(CN1)C=CC(=C2F)F

InChI

InChI=1S/C11H11F2NO2/c1-16-11(15)9-4-7-6(5-14-9)2-3-8(12)10(7)13/h2-3,9,14H,4-5H2,1H3

InChIKey

OAXKBBFIPUKIMD-UHFFFAOYSA-N

Compound name

methyl 5,6-difluoro-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 227.07579 Da
Monoisotopic Mass: 1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	228.083066	146.2
[M+Na]+	250.065008	154.7
[M-H]-	226.068514	145.4
[M+NH4]+	245.109613	163.7
[M+K]+	266.038948	150.9
[M+H-H2O]+	210.073050	138.1
[M+HCOO]-	272.073991	161.8
[M+CH3COO]-	286.089641	187.9
[M+Na-2H]-	248.050456	149.6
[M]+	227.07524142	141.8
[M]-	227.07633858	141.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.